material

Sc6FeTe2

ID:

mp-10445

DOI:

10.17188/1187127


Tags: Scandium iron telluride (6/1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.627 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.91 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.000 154.9
AlN (mp-661) <1 1 0> <1 1 1> 0.000 217.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 154.9
Te2W (mp-22693) <1 0 0> <1 0 0> 0.001 293.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.005 235.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.005 51.6
Si (mp-149) <1 1 1> <0 0 1> 0.007 51.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.007 51.6
Al (mp-134) <1 1 0> <1 1 0> 0.012 254.5
GaSe (mp-1943) <1 0 0> <1 1 0> 0.013 203.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.032 254.5
TiO2 (mp-390) <1 1 1> <1 1 1> 0.033 217.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.043 146.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.047 264.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.048 206.5
Cu (mp-30) <1 0 0> <1 0 0> 0.048 117.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.048 264.4
BN (mp-984) <0 0 1> <1 1 0> 0.049 152.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.058 152.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.058 152.7
Ge (mp-32) <1 0 0> <1 0 0> 0.060 264.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.062 203.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.063 258.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.069 50.9
BaF2 (mp-1029) <1 1 1> <1 1 0> 0.079 203.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.080 178.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.081 146.9
BN (mp-984) <1 0 0> <1 0 0> 0.082 58.8
SiC (mp-11714) <1 1 0> <1 1 1> 0.088 217.5
PbSe (mp-2201) <1 1 1> <1 1 0> 0.088 203.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.090 264.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.100 264.4
AlN (mp-661) <0 0 1> <1 0 0> 0.106 264.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.106 154.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.111 254.5
GaSb (mp-1156) <1 1 1> <1 1 0> 0.114 203.6
Al (mp-134) <1 0 0> <1 0 0> 0.127 264.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.131 258.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.132 146.9
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.135 152.7
C (mp-48) <0 0 1> <1 0 0> 0.135 146.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.139 29.4
CdSe (mp-2691) <1 1 1> <1 1 0> 0.140 203.6
SiC (mp-11714) <1 0 1> <1 1 1> 0.140 290.0
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.143 217.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.152 258.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.153 117.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.165 235.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.170 51.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.172 293.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
102 65 41 0 -0 0
65 102 41 -0 0 0
41 41 111 0 0 0
0 -0 0 53 0 -0
-0 0 0 0 53 0
0 0 0 -0 0 18
Compliance Tensor Sij (10-12Pa-1)
17.3 -10 -2.7 0 0 0
-10 17.3 -2.7 0 0 0
-2.7 -2.7 11.1 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 54.5
Shear Modulus GV
36 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Fe_pv Te
Final Energy/Atom
-6.4856 eV
Corrected Energy
-58.3708 eV
-58.3708 eV = -58.3708 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 90081

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)